AMBER Archive (2003)

Subject: RE: AMBER question

From: Marco Aurelio Correia Preto (mcpreto_at_fc.up.pt)
Date: Thu Jul 10 2003 - 03:04:08 CDT

Dear David:

Rij = Ri + Rj

Aij = eij*Rij^12
Bij = 2eij*Rij^6

and eij = (eii*ejj)^(1/2)

Please anyone correct me if anything is wrong!

Hope it helps

Sincerely

Marco A. C. Preto
PH.D. student
FCUP - Portugal

-----Original Message-----
From: David [mailto:p9690409_at_dec4000.cc.ncku.edu.tw]
Sent: Thu 7/10/2003 7:51 AM
To: amber_at_heimdal.compchem.ucsf.edu
Cc:
Subject: AMBER question

Dear AMBER reflector:

Hello, I am a graduate student from Taiwan. I sent AMBER question before.

I have another AMBER force field questions as below:

1. In van der Waals energy term, how to get Rij ( the straight distance
between two atoms)?

2. How to get van der Waals parameters Aij and Bij ?

Wish you can give me some suggestions. Be very grateful to you!

Best Regards.

David